A fully consistent experimental and molecular simulation study of ...

A fully consistent experimental and molecular simulation study ... - HAL

The adsorption of pure methane in activated carbon Ecosorb was studied by combining grand canonical ensemble Monte Carlo molecular simulations and an ...

The adsorption of pure methane in activated carbon Ecosorb was studied by combining grand canonical ensemble Monte Carlo molecular simulations and an ...

Experimental and molecular dynamics simulation study on solubility ...

However, a comprehensive analysis of the solubility of inorganic salts in supercritical water is still scarce, hindering the application of SCWG high-salt ...

Molecular Simulation Study of Phospholipid Bilayers and Insights of ...

... consistent with experimental and other simulations using various force fields. ... Molecular dynamics simulations of fully hydrated DPPC with different ...

A Constant Potential Molecular Dynamics Simulation Study of the ...

However, experimental measurements on water surfaces are challenging, and the results are scarce and inconclusive. In this work, the constant ...

A combined molecular dynamics simulation and experimental ...

A combined molecular dynamics simulation and experimental method to study the compatibility between elastomers and resins ... consistent with our experimental ...

Combining molecular simulation and experiment to understand the ...

This study is the first to present a detailed comparison of the impact of moisture on methane adsorption in kerogen combining experimental data ...

Mechanical coupling in myosin V: a simulation study - PubMed

The restrained targeted molecular dynamics simulations ... The findings are consistent with experimental studies and a recent normal mode analysis ...

Combined Experimental, Theoretical, and Molecular Simulation ...

This paper deals with these questions and provides a framework to study the adsorption of hydrocarbon mixtures in confined nanoporous media with ...

Molecular Simulation Study of Structural and Dynamic Properties of ...

... consistent with experimental observations. Nonetheless, the current force field provides a reasonable representation of DPPE molecules that results in ...

Molecular simulation study of all-silica zeolites for the adsorptive ...

Although several previous experimental and computational studies ... EXCEL file containing full results of Henry constant simulations and GCMC ...

Experimental and ab initio molecular dynamics simulation studies of ...

The structures obtained from our simulated atomic models are fully consistent with the experimental results. The local structures of the ...

Molecular simulation and experimental study on propylene ...

It was found that the changing trend of adsorption was consistent with that of simulation results. The PVA–PAA blend membrane exhibits better separation ...

Combining experimental and simulation data of molecular ... - PNAS

Key to this approach is a consistent framework to integrate simulation and experimental data. Popular approaches include using available experimental data ...

Experimental and simulation study of the high-pressure behavior of ...

The equation of state, dynamical properties, and molecular-scale structure of squalane and mixtures of poly-α-olefins at room temperature are studied

[2404.07848] Accounting for the Quantum Capacitance of Graphite ...

Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic ...

Molecular dynamics simulations and drug discovery | BMC Biology

While the utility of molecular dynamics simulations should not be overstated, a number of studies comparing these simulations with experimental ...

Molecular dynamics simulations of a fully hydrated dipalmitoyl ...

, consistent with experimental values.52. In Fig. 2, NPT, NgT, and ... lyzed in this study generally agree with previous simulations and with experiment.

Full structural ensembles of intrinsically disordered proteins from ...

Molecular dynamics (MD) simulation is widely used to complement ensemble-averaged experiments of intrinsically disordered proteins (IDPs).

Molecular Dynamics Simulation Study of Water Surfaces

We examined seven flexible water models using a consistent set of simulation parameters. The surface tensions of the flexible, extended simple point charge ( ...